Thermodynamic modeling of the solid-liquid equilibrium of two phenolic compounds in several solvents at temperatures ranging from 283.15 K to 323.15 K

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-03-12 DOI:10.4314/bcse.v38i3.19

A. Noubigh

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引用次数: 1

Abstract

The solubility of two natural phenolic compounds (vanillic acid (VA) and vanillin (V)) in four individual solvents (ethanol, butan-2-ol, ethylene glycol, and ethyl acetate) was measured using the gravimetric method from 283.15 to 323.15 K at atmospheric pressure. The optimization of the complexes between VA–solvents and V–solvents using the B3LYP theoretic technique and the 6-31+G (d, p) basis set indicated that the absolute value of interaction energy was higher, suggesting that the interaction between solute and the solvent was stronger. In addition, two excellent activity coefficient models (NRTL and Wilson) were used to correlate and evaluate the equilibrium solubility results. The highest relative average deviation and root-mean-square deviation values for VA are 4.36% and 3.09 × 10-3, respectively, and 3.35% and 5.52 × 10-3 for V. Furthermore, the excess enthalpy of the solution was determined on the basis of thermodynamic relations and the Wilson model. The findings indicate that the dissolution process was endothermic. KEY WORDS: Solid-liquid equilibrium, Vanillin, Vanillic acid, NRTL and Wilson models, Thermodynamic parameters Bull. Chem. Soc. Ethiop. 2024, 38(3), 799-810. DOI: https://dx.doi.org/10.4314/bcse.v38i3.19

查看原文本刊更多论文

在 283.15 K 至 323.15 K 温度范围内对两种酚类化合物在几种溶剂中的固液平衡进行热力学建模

采用重量法测定了两种天然酚类化合物（香草酸（VA）和香兰素（V））在四种溶剂（乙醇、2-丁醇、乙二醇和乙酸乙酯）中的溶解度，溶解度范围为 283.15 至 323.15 K（常压）。利用 B3LYP 理论技术和 6-31+G (d, p) 基集对 VA 溶剂和 V 溶剂之间的络合物进行了优化，结果表明相互作用能的绝对值较高，表明溶质与溶剂之间的相互作用较强。此外，还使用了两种优秀的活性系数模型（NRTL 和 Wilson）来关联和评估平衡溶解度结果。VA 的最高相对平均偏差和均方根偏差值分别为 4.36% 和 3.09 × 10-3，V 的最高相对平均偏差和均方根偏差值分别为 3.35% 和 5.52 × 10-3。研究结果表明，溶解过程是内热的。关键词：固液平衡、香兰素、香草酸、NRTL 和 Wilson 模型、热力学参数 Bull.Chem.Soc.2024, 38(3), 799-810. DOI: https://dx.doi.org/10.4314/bcse.v38i3.19

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.